MMsINC Database Search


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MMsINC code: MMs01118498

Type: Neutral
Formula: C₂₃H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)-c1nc2c(cccc2C)c(c1)C(OCC(=O)C(C)(C)C)=O

InChI:

InChI=1/C23H22ClNO3/c1-14-6-5-7-17-18(22(27)28-13-20(26)23(2,3)4)12-19(25-21(14)17)15-8-10-16(24)11-9-15/h5-12H,13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.87 kcal/mol

Physical Properties
Molecular Weight: 395.886 g/mol	logS: -6.58911	SlogP: 5.63562	Reactive groups: 1

Topological Properties
Globularity: 0.0255632	Sterimol/B1: 3.5595	Sterimol/B2: 3.66709	Sterimol/B3: 4.66532
Sterimol/B4: 10.5909	Sterimol/L: 16.3258

Surface and Volume Properties
Accessible surface: 672.45	Positive charged surface: 350.2	Negative charged surface: 311.347	Volume: 378.75
Hydrophobic surface: 549.076	Hydrophilic surface: 123.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.